Materials Data on NaCdIn4(PO4)6 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1683249· OSTI ID:1683249

NaCdIn4(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.42 Å) and two longer (2.66 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two InO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. There are four inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.30 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.28 Å. In the third In site, In is bonded to six O atoms to form distorted InO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.10–2.30 Å. In the fourth In site, In is bonded to six O atoms to form distorted InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.10–2.35 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two In and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one In, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Cd, one In, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one In, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two In and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Cd, one In, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Cd, one In, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two equivalent In and one P atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Cd and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cd and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd, one In, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two equivalent In and one P atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1683249
• Report Number(s): mp-1173874
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-In-Na-O-P
NaCdIn4(PO4)6
crystal structure